2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole

C17H12N2S2 — CID 6919192

IUPAC2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1ccc2nc(CSc3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C17H12N2S2/c1-2-6-14-12(5-1)9-10-13(18-14)11-20-17-19-15-7-3-4-8-16(15)21-17/h1-10H,11H2
InChIKeyBFLBBZOAKBQXSW-UHFFFAOYSA-N
MW308.43 g/mol
LogP5.14
Rot. Bonds3

About 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole

2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole (PubChem CID 6919192) has the molecular formula C17H12N2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
PubChem CID6919192
Molecular FormulaC17H12N2S2
Molecular Weight308.43 g/mol
Exact Mass308.04
IUPAC Name2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1ccc2nc(CSc3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C17H12N2S2/c1-2-6-14-12(5-1)9-10-13(18-14)11-20-17-19-15-7-3-4-8-16(15)21-17/h1-10H,11H2
InChIKeyBFLBBZOAKBQXSW-UHFFFAOYSA-N
XLogP5.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
CID 113234593
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
quinolin-2-ylmethanamine;dihydrochloride
CID 18507294
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 46083444
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
4-(1,3-benzothiazol-2-ylsulfanylmethyl)thiadiazol-5-amine
CID 62187667

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole (CID 6919192) is 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole is c1ccc2nc(CSc3nc4ccccc4s3)ccc2c1.
What is the InChIKey of 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The InChIKey is BFLBBZOAKBQXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S2/c1-2-6-14-12(5-1)9-10-13(18-14)11-20-17-19-15-7-3-4-8-16(15)21-17/h1-10H,11H2.
What are the key properties of 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole has a molecular weight of 308.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 6919192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).